SCI和EI收录∣中国化工学会会刊

Chin.J.Chem.Eng. ›› 2019, Vol. 27 ›› Issue (2): 286-292.DOI: 10.1016/j.cjche.2018.02.028

• Fluid Dynamics and Transport Phenomena • Previous Articles     Next Articles

Molecular simulation of penetration separation for ethanol/water mixtures using two-dimensional nanoweb graphynes

Wei Zhang, Zhijun Xu, Xiaoning Yang   

  1. State Key Laboratory of Material-Orientated Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, Nanjing 210009, China
  • Received:2017-11-21 Revised:2018-01-29 Online:2019-03-18 Published:2019-02-28
  • Contact: Xiaoning Yang
  • Supported by:

    Supported by the National Natural Science Foundation of China (21676136 and 21376116) and A PAPD Project of Jiangsu Higher Education Institution

Molecular simulation of penetration separation for ethanol/water mixtures using two-dimensional nanoweb graphynes

Wei Zhang, Zhijun Xu, Xiaoning Yang   

  1. State Key Laboratory of Material-Orientated Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, Nanjing 210009, China
  • 通讯作者: Xiaoning Yang
  • 基金资助:

    Supported by the National Natural Science Foundation of China (21676136 and 21376116) and A PAPD Project of Jiangsu Higher Education Institution

Abstract: Graphyne is expected to be a new-class of highly-efficient sieving membranes due to its controllable uniform pore structure and ultrathin single-atom thickness. Herein, we computationally investigate the permeation performance of liquid ethanol-water mixtures across polyporous two-dimensional γ-graphyne sheets. It was found that, in the mixture, ethanol with larger molecular diameter permeates faster through the graphyne pores than water. The simulations demonstrate that pristine graphynes could act as highly-efficient ethanol-permselective membranes for separation of ethanol-water mixtures, with ethanol permeability remarkably higher than conventional membranes. This separation mechanism is distinctly different from the molecular-size dependent sieving process. The stronger hydrophobic interfacial affinity between graphyne and ethanol makes ethanol molecules preferentially adsorb on graphyne surface and selectively penetrate through graphyne pores. This penetration mechanism provides new understanding of molecular transport through atomically thick two-dimensional nanoporous membranes and this work is expected to be valuable in the potential development of highly-efficient membranes for liquid-phase mixture separation.

Key words: Graphynes, Membrane separation, Ethanol/water, Molecular simulation

摘要: Graphyne is expected to be a new-class of highly-efficient sieving membranes due to its controllable uniform pore structure and ultrathin single-atom thickness. Herein, we computationally investigate the permeation performance of liquid ethanol-water mixtures across polyporous two-dimensional γ-graphyne sheets. It was found that, in the mixture, ethanol with larger molecular diameter permeates faster through the graphyne pores than water. The simulations demonstrate that pristine graphynes could act as highly-efficient ethanol-permselective membranes for separation of ethanol-water mixtures, with ethanol permeability remarkably higher than conventional membranes. This separation mechanism is distinctly different from the molecular-size dependent sieving process. The stronger hydrophobic interfacial affinity between graphyne and ethanol makes ethanol molecules preferentially adsorb on graphyne surface and selectively penetrate through graphyne pores. This penetration mechanism provides new understanding of molecular transport through atomically thick two-dimensional nanoporous membranes and this work is expected to be valuable in the potential development of highly-efficient membranes for liquid-phase mixture separation.

关键词: Graphynes, Membrane separation, Ethanol/water, Molecular simulation